8-chloro-4-(4-methoxyphenyl)-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene

C25H20BClN2O2 — CID 139165582

IUPAC8-chloro-4-(4-methoxyphenyl)-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
SMILESCOc1ccc(C2=Cc3cc(Cl)nc[n+]3[B-](c3ccccc3)(c3ccccc3)O2)cc1
InChIInChI=1S/C25H20BClN2O2/c1-30-23-14-12-19(13-15-23)24-16-22-17-25(27)28-18-29(22)26(31-24,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-18H,1H3
InChIKeyDESHKIRHFXAMAS-UHFFFAOYSA-N
MW426.71 g/mol
LogP3.66
Rot. Bonds4

About 8-chloro-4-(4-methoxyphenyl)-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene

8-chloro-4-(4-methoxyphenyl)-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene (PubChem CID 139165582) has the molecular formula C25H20BClN2O2 and a molecular weight of 426.71 g/mol. Its IUPAC name is 8-chloro-4-(4-methoxyphenyl)-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene.

Molecular Properties

Compound Name8-chloro-4-(4-methoxyphenyl)-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
PubChem CID139165582
Molecular FormulaC25H20BClN2O2
Molecular Weight426.71 g/mol
Exact Mass426.13
IUPAC Name8-chloro-4-(4-methoxyphenyl)-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
SMILESCOc1ccc(C2=Cc3cc(Cl)nc[n+]3[B-](c3ccccc3)(c3ccccc3)O2)cc1
InChIInChI=1S/C25H20BClN2O2/c1-30-23-14-12-19(13-15-23)24-16-22-17-25(27)28-18-29(22)26(31-24,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-18H,1H3
InChIKeyDESHKIRHFXAMAS-UHFFFAOYSA-N
XLogP3.66
TPSA35.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.71
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 8-chloro-4-(4-methoxyphenyl)-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene with MolForge

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Related Compounds

4-Chloro-6-(4-methoxyphenyl)pyrimidine
CID 11160353
4-(4-Chlorophenyl)-2-(4-methylphenoxy)pyrimidine
CID 1487610
Pyrimidine, 4-chloro-2-methoxy-6-((4-methoxyphenyl)methyl)-
CID 451985
2,4-dichloro-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyrimidine
CID 117977245
4-Chloro-6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidine
CID 59744076
4-Chloro-6-[4-(fluoromethoxy)phenyl]pyrimidine
CID 122462601
5-Chloro-4-ethyl-6-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]propyl]pyrimidine;sulfur trioxide;toluene
CID 157780809
4-Chloro-6-[4-(trifluoromethoxy)phenyl]pyrimidine;4,6-dichloropyrimidine;[4-(trifluoromethoxy)phenyl]boronic acid
CID 158106984
4-Chloro-6-[4-(trifluoromethoxy)phenyl]pyrimidine;4,6-dichloropyrimidine;(4-methoxyphenyl)boronic acid
CID 158175568
4-Chloro-6-[4-(trifluoromethoxy)phenyl]pyrimidine;4,6-dichloropyrimidine;methane;[4-(trifluoromethoxy)phenyl]boronic acid
CID 159346510
4-[2-(4-Chlorophenyl)ethyl]-5-fluoro-2-[(4-methoxyphenyl)methoxy]pyrimidine
CID 159991752
4-Chloro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidine;[3-fluoro-4-(trifluoromethoxy)phenyl]boronic acid
CID 161172971

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(4-methoxyphenyl)-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?
The IUPAC name of 8-chloro-4-(4-methoxyphenyl)-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene (CID 139165582) is 8-chloro-4-(4-methoxyphenyl)-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene.
What is the SMILES notation for 8-chloro-4-(4-methoxyphenyl)-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?
The canonical SMILES for 8-chloro-4-(4-methoxyphenyl)-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene is COc1ccc(C2=Cc3cc(Cl)nc[n+]3[B-](c3ccccc3)(c3ccccc3)O2)cc1.
What is the InChIKey of 8-chloro-4-(4-methoxyphenyl)-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?
The InChIKey is DESHKIRHFXAMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BClN2O2/c1-30-23-14-12-19(13-15-23)24-16-22-17-25(27)28-18-29(22)26(31-24,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-18H,1H3.
What are the key properties of 8-chloro-4-(4-methoxyphenyl)-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?
8-chloro-4-(4-methoxyphenyl)-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene has a molecular weight of 426.71 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(4-methoxyphenyl)-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene is sourced from PubChem (CID 139165582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).